Structure for Phthalocyanine zinc
Notice:The structure could not be displayed here becuse JavaScript and a HTML 5 canvas or WebGL enabled enabled browser is required.
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FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C14320048
The Resolver thinks Mol
NIST 07191515313D 1 1.00000 -3446.36683
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2015-07-19"
cas.number:"14320-04-8"
method:"B3LYP/6-31G*"
dipole.moment:"0.0004 debye"
electronic.energy:"-3446.36683363 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n13.2881 0.6502\n20.4014 0.0002\n58.1093 0.0000\n58.6924 0.0007\n60.2914 12.0384\n61.1071 0.0418\n112.2383 0.0000\n118.9143 0.0022\n119.3560 3.1485\n119.7546 3.1226\n123.9553 0.0117\n124.5950 0.0000\n125.2350 0.0000\n154.7378 0.0000\n210.6909 0.0000\n227.8751 0.0001\n232.3035 0.0468\n233.6426 0.0017\n233.8372 0.0000\n238.8084 0.0000\n238.9962 0.0000\n244.6470 5.0941\n244.9399 5.0915\n260.2428 0.0000\n287.0730 0.0000\n287.2639 0.0000\n306.4176 2.8738\n306.5435 2.9061\n345.8455 2.8490\n435.4516 0.0005\n436.5464 0.0000\n436.7298 0.0000\n443.3816 0.0004\n449.7348 5.1937\n490.1981 0.0000\n506.8292 0.0000\n506.8867 0.0000\n511.6385 9.4837\n511.9221 9.4680\n532.4022 0.0009\n561.9294 0.0000\n584.4786 10.5365\n584.6371 10.5996\n586.8536 0.0000\n602.4374 0.0000\n628.2112 0.0000\n631.7661 0.0006\n650.7803 0.0000\n650.8620 0.0000\n651.5442 4.6506\n651.6451 4.6322\n690.7758 0.0000\n694.1593 0.0009\n698.4654 0.0014\n699.6748 0.0000\n727.8872 0.0000\n727.9024 0.0001\n734.6479 147.0296\n763.8407 0.0001\n767.9071 56.3669\n768.0447 56.3269\n786.6641 0.0242\n787.8063 80.8659\n787.9920 0.0237\n788.0323 0.0000\n790.7124 0.0000\n791.8308 0.0055\n794.2827 0.0000\n794.4454 0.0000\n796.7623 0.0019\n817.7337 2.2928\n817.8887 2.3228\n856.6793 0.0000\n864.0878 0.0000\n896.8474 0.0000\n896.9250 0.0002\n897.0546 0.0000\n897.1357 0.0007\n905.6132 38.6058\n905.7098 38.4890\n960.7846 0.0000\n962.1501 0.2792\n962.2456 0.0000\n962.5028 0.0000\n962.5851 2.6914\n995.0835 0.0001\n995.1305 0.0000\n995.2522 0.0000\n995.2913 0.0001\n1038.2796 0.0000\n1038.5408 5.8246\n1038.5959 5.8238\n1039.1646 0.0000\n1059.6175 0.0000\n1088.2717 76.3634\n1088.3631 76.8451\n1120.1528 0.0000\n1133.1677 113.7689\n1133.3901 112.2091\n1141.8531 0.0000\n1148.2259 186.8432\n1148.4207 187.7648\n1155.7675 0.0005\n1170.3756 0.0000\n1173.1180 0.0000\n1196.1727 0.0001\n1200.9051 65.3159\n1201.0754 65.3084\n1213.5626 0.0001\n1221.3027 4.1225\n1221.3604 4.2552\n1221.9999 0.0035\n1246.4322 0.0000\n1325.9140 39.5153\n1326.0115 39.0481\n1330.7760 0.0002\n1338.2768 0.0000\n1342.8159 0.0004\n1361.7635 25.4056\n1361.9133 26.2488\n1383.9670 242.2058\n1383.9991 243.4772\n1387.0414 0.0003\n1394.2786 0.0000\n1441.0879 0.0000\n1455.8792 86.9633\n1455.9692 86.1985\n1469.9550 0.0001\n1480.9570 0.0000\n1491.8441 0.0000\n1511.4302 35.7444\n1511.6371 35.8079\n1516.0594 0.0006\n1521.3559 0.0001\n1523.1776 0.0000\n1523.4722 0.0004\n1523.7968 0.0005\n1536.3114 71.0292\n1536.4410 70.8705\n1551.1087 0.0001\n1589.5403 0.0000\n1636.4878 0.0020\n1637.2022 8.7626\n1637.3470 8.8105\n1639.3192 0.0003\n1661.2458 0.0000\n1662.5621 11.9220\n1662.6186 11.9108\n1664.0020 0.0001\n3188.8707 0.3463\n3188.8725 7.5315\n3188.9595 7.8010\n3188.9640 0.0057\n3202.8576 0.1554\n3202.8715 55.1032\n3202.9319 54.3698\n3203.0105 0.0007\n3218.0492 0.0002\n3218.1142 15.8337\n3218.2881 15.6175\n3218.3462 0.0180\n3221.1655 0.0045\n3221.1983 70.4849\n3221.3207 69.4755\n3221.5558 0.0031"
rotational.constants:"0.08887 GHz\n0.08886 GHz\n0.04443 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Avi Newman"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C14320048): 781 ms
reading 57 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
57 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 ms
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IR frequencies derived from structure calulation
IR frequencies derived from the computation which produced the structure are shown in the plot below. These data are not adjusted for any expected biases in the computational method.
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Frequency (cm-1)
Intensity (km/mol)
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Note: Numeric values for the IR frequencies are avialable in the SD file.
Additional information about this structure
| Owner: | Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Computation date: | 2015-07-19 |
| Contributor(s): | Avi Newman |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -3446.36683363 hartree |
| Dipole moment: | 0.0004 debye |
| Rotational constants: | 0.08887 GHz 0.08886 GHz 0.04443 GHz |